1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine

C16H23N3O3 — CID 171276026

IUPAC1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1ccc(OC)c([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C16H23N3O3/c1-12(2)10-14(18-8-6-17-7-9-18)13-4-5-16(22-3)15(11-13)19(20)21/h4-5,11,14,17H,1,6-10H2,2-3H3/t14-/m0/s1
InChIKeyORGQOHPFEJYZFF-AWEZNQCLSA-N
MW305.38 g/mol
LogP2.52
Rot. Bonds6

About 1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine

1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine (PubChem CID 171276026) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
PubChem CID171276026
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1ccc(OC)c([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C16H23N3O3/c1-12(2)10-14(18-8-6-17-7-9-18)13-4-5-16(22-3)15(11-13)19(20)21/h4-5,11,14,17H,1,6-10H2,2-3H3/t14-/m0/s1
InChIKeyORGQOHPFEJYZFF-AWEZNQCLSA-N
XLogP2.52
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171288654
(2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171182985
(3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189524
1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171278382
1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288630
1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171295223
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol
CID 171274238
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171280922
1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288626
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171288650
1-[(1R)-3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine
CID 171286282
1-[(1R)-1-(3-methoxyphenyl)-3-methylbut-3-enyl]piperazine
CID 171286732

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine (CID 171276026) is 1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine is C=C(C)C[C@@H](c1ccc(OC)c([N+](=O)[O-])c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine?
The InChIKey is ORGQOHPFEJYZFF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-12(2)10-14(18-8-6-17-7-9-18)13-4-5-16(22-3)15(11-13)19(20)21/h4-5,11,14,17H,1,6-10H2,2-3H3/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine?
1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine has a molecular weight of 305.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine is sourced from PubChem (CID 171276026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).